2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid

C38H41F3N4O2S2 — CID 171076106

IUPAC2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid
SMILESCC(Cc1cccc([C@@]2(C)CCCC(C)(C)CSCCc3c(c(F)c(F)c4[nH]ccc34)Sc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
InChIInChI=1S/C38H41F3N4O2S2/c1-22(35(46)47)18-23-8-6-9-24(19-23)38(4)15-7-14-37(2,3)21-48-17-13-27-26-12-16-42-32(26)30(40)31(41)33(27)49-25-10-11-29(39)28(20-25)34-43-36(38)44-45(34)5/h6,8-12,16,19-20,22,42H,7,13-15,17-18,21H2,1-5H3,(H,46,47)/t22?,38-/m1/s1
InChIKeyJYVHFEHJIGJPGT-ROZSPIABSA-N
MW706.90 g/mol
LogP9.59
Rot. Bonds4

About 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid

2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid (PubChem CID 171076106) has the molecular formula C38H41F3N4O2S2 and a molecular weight of 706.90 g/mol. Its IUPAC name is 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid
PubChem CID171076106
Molecular FormulaC38H41F3N4O2S2
Molecular Weight706.90 g/mol
Exact Mass706.26
IUPAC Name2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid
SMILESCC(Cc1cccc([C@@]2(C)CCCC(C)(C)CSCCc3c(c(F)c(F)c4[nH]ccc34)Sc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
InChIInChI=1S/C38H41F3N4O2S2/c1-22(35(46)47)18-23-8-6-9-24(19-23)38(4)15-7-14-37(2,3)21-48-17-13-27-26-12-16-42-32(26)30(40)31(41)33(27)49-25-10-11-29(39)28(20-25)34-43-36(38)44-45(34)5/h6,8-12,16,19-20,22,42H,7,13-15,17-18,21H2,1-5H3,(H,46,47)/t22?,38-/m1/s1
InChIKeyJYVHFEHJIGJPGT-ROZSPIABSA-N
XLogP9.59
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid (CID 171076106) is 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid is CC(Cc1cccc([C@@]2(C)CCCC(C)(C)CSCCc3c(c(F)c(F)c4[nH]ccc34)Sc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid?
The InChIKey is JYVHFEHJIGJPGT-ROZSPIABSA-N. The full InChI is InChI=1S/C38H41F3N4O2S2/c1-22(35(46)47)18-23-8-6-9-24(19-23)38(4)15-7-14-37(2,3)21-48-17-13-27-26-12-16-42-32(26)30(40)31(41)33(27)49-25-10-11-29(39)28(20-25)34-43-36(38)44-45(34)5/h6,8-12,16,19-20,22,42H,7,13-15,17-18,21H2,1-5H3,(H,46,47)/t22?,38-/m1/s1.
What are the key properties of 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid?
2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid has a molecular weight of 706.90 g/mol, XLogP of 9.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[(6R)-21,22,28-trifluoro-3,6,10,10-tetramethyl-12,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]propanoic acid is sourced from PubChem (CID 171076106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).